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354 lines
8.0 KiB
Fortran
354 lines
8.0 KiB
Fortran
subroutine form_r2_nc(t1,t2,tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
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! Form t2 residues in non-canonical CCSD
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implicit none
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! Input variables
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double precision,intent(in) :: cFoo(spin_occ_num,spin_occ_num)
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double precision,intent(in) :: cFov(spin_occ_num,spin_vir_num)
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double precision,intent(in) :: cFvv(spin_vir_num,spin_vir_num)
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double precision,intent(in) :: cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num)
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double precision,intent(in) :: cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num)
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double precision,intent(in) :: cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num)
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double precision,intent(in) :: t1(spin_occ_num,spin_vir_num)
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double precision,intent(in) :: t2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
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double precision,intent(in) :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
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double precision :: x
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! Local variables
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integer :: i,j,m,n
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integer :: a,b,e,f
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! Output variables
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double precision,intent(out) :: r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
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r2(:,:,:,:) = OOVV(:,:,:,:)
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t2(i,j,a,e)*cFvv(b,e)
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end do
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end do
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end do
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end do
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end do
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t2(i,j,b,e)*cFvv(a,e)
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do e=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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x = 0.5d0*t2(i,j,a,e)
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if (x /= 0.d0) then
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - x*t1(m,b)*cFov(m,e)
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end do
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endif
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end do
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end do
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end do
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end do
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end do
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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x = 0.5d0*t2(i,j,b,e)
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if (x /= 0.d0) then
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + x*t1(m,a)*cFov(m,e)
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end do
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endif
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do m=1,spin_occ_num
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x = cFoo(m,j)
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,a,b)*x
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,a,b)*cFoo(m,i)
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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x = 0.5d0*cFov(m,e)
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if (x == 0.d0) cycle
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - x*t2(i,m,a,b)*t1(j,e)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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x = 0.5d0*cFov(m,e)
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + x*t2(j,m,a,b)*t1(i,e)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do n=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(m,n,a,b)*cWoooo(m,n,i,j)
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end do
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end do
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end do
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end do
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end do
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end do
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do f=1,spin_vir_num
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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x = 0.5d0*cWvvvv(a,b,e,f)
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + x*tau(i,j,e,f)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t2(i,m,a,e)*cWovvo(m,b,e,j)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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x = t1(m,a)*OVVO(m,b,e,j)
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t1(i,e)*x
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do e=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t2(j,m,a,e)*cWovvo(m,b,e,i)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t1(j,e)*t1(m,a)*OVVO(m,b,e,i)
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end do
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end do
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end do
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end do
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end do
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end do
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do m=1,spin_occ_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,b,e)*cWovvo(m,a,e,j)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*t1(m,b)*OVVO(m,a,e,j)
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end do
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end do
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end do
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end do
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end do
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end do
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do e=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,b,e)*cWovvo(m,a,e,i)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do e=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t1(j,e)*t1(m,b)*OVVO(m,a,e,i)
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end do
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do i=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*VVVO(a,b,e,j)
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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do i=1,spin_occ_num
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do j=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t1(j,e)*VVVO(a,b,e,i)
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) - t1(m,a)*OVOO(m,b,i,j)
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end do
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end do
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end do
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end do
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end do
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do m=1,spin_occ_num
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r2(i,j,a,b) = r2(i,j,a,b) + t1(m,b)*OVOO(m,a,i,j)
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end do
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end do
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end do
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end do
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end do
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! Final expression of the t2 residue
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r2(:,:,:,:) = delta_oovv(:,:,:,:)*t2(:,:,:,:) - r2(:,:,:,:)
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end subroutine form_r2_nc
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